Molecule

ID:13631

General Information
Structure
Molecular Formula
C₁₂H₁₇N₅O₄
Molecular Mass
295.29448
Exact Mass
295.12805405
Charge
0
InChI
InChI=1S/C12H17N5O4/c18-10(19)9-13-11(16-1-5-20-6-2-16)15-12(14-9)17-3-7-21-8-4-17/h1-8H2,(H,18,19)
InChIKey
SLQFUXWZUXEQSX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
Isomeric Smiles
n1c(nc(nc1C(=O)O)N1CCOCC1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
6.41321
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
-1.1097112
LogD (pH = 7.4)
-1.9460739
Log P
1.1410002
Molar Refractivity
76.3369
Polarizability
27.144339
Polar Surface Area
100.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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